MMsINC Database Search


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MMsINC code: MMs03068404

Type: Ionized
Formula: C₁₇H₁₃BrNO₃-

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H14BrNO3/c1-22-10-6-7-15-12(8-10)13(9-16(20)21)17(19-15)11-4-2-3-5-14(11)18/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2712 kcal/mol

Physical Properties
Molecular Weight: 359.199 g/mol	logS: -5.50205	SlogP: 2.89837	Reactive groups: 0

Topological Properties
Globularity: 0.05432	Sterimol/B1: 3.11987	Sterimol/B2: 4.16408	Sterimol/B3: 4.64987
Sterimol/B4: 5.62643	Sterimol/L: 16.1782

Surface and Volume Properties
Accessible surface: 535.175	Positive charged surface: 268.137	Negative charged surface: 262.325	Volume: 297.125
Hydrophobic surface: 436.808	Hydrophilic surface: 98.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03068403
PUBCHEM-ZINC03746356